GENERAL INFO

Title: 000124904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 3 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -702.624755050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5377 0.1777 0.8090 3.6333

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7644 -87.5611 -86.6542 -8.1623 -5.4246 -1.3021

JOB |

Energies

Energy Value Units
SCF Done: -702.624730443 Eh
Zero-point correction 0.219929 Eh
Thermal correction to Energy 0.235395 Eh
Thermal correction to Enthalpy 0.236339 Eh
Thermal correction to Gibbs Free Energy 0.173809 Eh
Sum of electronic and zero-point Energies -702.404802 Eh
Sum of electronic and thermal Energies -702.389336 Eh
Sum of electronic and thermal Enthalpies -702.388392 Eh
Sum of electronic and thermal Free Energies -702.450922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5358 0.7394 0.3900 3.6332

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5215 -88.7168 -85.8812 -9.0665 0.6791 0.5573

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